2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid

C27H34Cl2N2O5S — CID 123991011

About 2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid

2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid (PubChem CID 123991011) has the molecular formula C27H34Cl2N2O5S and a molecular weight of 569.55 g/mol. Its IUPAC name is 2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 123991011
• Molecular Formula: C27H34Cl2N2O5S
• Molecular Weight: 569.55 g/mol
• Exact Mass: 568.16
• IUPAC Name: 2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(N)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H34Cl2N2O5S/c1-16(2)23(15-37(35,36)17(3)4)31-25(18-8-10-20(28)11-9-18)22(19-6-5-7-21(29)12-19)13-27(30,26(31)34)14-24(32)33/h5-12,16-17,22-23,25H,13-15,30H2,1-4H3,(H,32,33)
• InChIKey: HJDDFTRTPNMTHW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid (CID 123991011) is 2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid is CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(N)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is HJDDFTRTPNMTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O5S/c1-16(2)23(15-37(35,36)17(3)4)31-25(18-8-10-20(28)11-9-18)22(19-6-5-7-21(29)12-19)13-27(30,26(31)34)14-24(32)33/h5-12,16-17,22-23,25H,13-15,30H2,1-4H3,(H,32,33).

What are the key properties of 2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid?

2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 569.55 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 123991011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).